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EC number: 618-235-8 | CAS number: 89079-91-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- August 28, 2015 to October 6, 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study carried out according to internationally recognised guidelines and performed according to GLP.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-(3-(1-ethoxyethoxy)but-1-yn-1-yl)-6-isopropyl-3-methylcyclohex-2-enol
- Cas Number:
- 89079-91-4
- Molecular formula:
- C18H30O3
- IUPAC Name:
- 1-(3-(1-ethoxyethoxy)but-1-yn-1-yl)-6-isopropyl-3-methylcyclohex-2-enol
- Reference substance name:
- Neocaspirene Extra, Stage 2
- IUPAC Name:
- Neocaspirene Extra, Stage 2
- Test material form:
- gas under pressure: refrigerated liquefied gas
- Details on test material:
- - Name of test material (as cited in study report): Neocaspirene Extra Stage 2
- CAS Name: 2-Cyclohexen-1-ol, 1-[3-(1-ethoxyethoxy)-1-butyn-1-yl]-3-methyl-6-(1-methylethyl)-
- CAS Number: 89079-91-4
- Physical state: Liquid
- Lot/batch No.: SC00011011
- Expiration date of the lot/batch: Oct 30, 2016
Constituent 1
Constituent 2
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 1.8
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 2.7
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 3.5
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 3.6
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 3.7
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 3.8
- Temp.:
- 35 °C
- pH:
- 7
Any other information on results incl. tables
The determination was performed at 35 °C (temperature of the column) but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.
Applicant's summary and conclusion
- Conclusions:
- In the conditions of the test, the chromatograms of Neocaspirene Extra, Stage 2 show six peaks at average retention times of 3.32 minutes (6.5% relative peak area), corresponding to a partition coefficent (log value) of 1.8; 4.62 minutes (4.8% relative peak area), corresponding to a partition coefficient (log value) of 2.7; 6.84 minutes (6.6% relative peak area), corresponding to a partition coefficient (log value) of 3.5; 7.14 minutes (37.6% relative peak area), corresponding to a partition coefficient (log value) of 3.6; 7.78 minutes (14.8% relative peak area), corresponding to a partition coefficient (log value) of 3.7 and 8.05 minutes (29.8% relative peak area), corresponding to a partition coefficient (log value) of 3.8.
Therefore the Partition coefficients n-octanol/water of Neocaspirene Extra, Stage 2, determined using OECD guideline 117 (HPLC), were log Pow = 1.8; 2.7; 3.5; 3.6; 3.7 and 3.8. - Executive summary:
The Partition Coefficient n-octanol/water of Neocaspirene Extra, Stage 2 was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117.
The result is: Partition coefficients n-octanol/water of Neocaspirene Extra, Stage 2: log Pow = 1.8; 2.7; 3.5; 3.6; 3.7 and 3.8.
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